[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate

C32H42N2O6 — CID 3450394

About [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate

[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate (PubChem CID 3450394) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate
• PubChem CID: 3450394
• Molecular Formula: C32H42N2O6
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.30
• IUPAC Name: [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate
• SMILES: C=CCCC(Cc1ccccc1)C(=O)OCC(NC(=O)C(CC=C)CC(=O)NCCOCCO)c1ccccc1
• InChI: InChI=1S/C32H42N2O6/c1-3-5-15-28(22-25-13-8-6-9-14-25)32(38)40-24-29(26-16-10-7-11-17-26)34-31(37)27(12-4-2)23-30(36)33-18-20-39-21-19-35/h3-4,6-11,13-14,16-17,27-29,35H,1-2,5,12,15,18-24H2,(H,33,36)(H,34,37)
• InChIKey: YNDPICKJSSGECX-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate?

The IUPAC name of [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate (CID 3450394) is [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate.

What is the SMILES notation for [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate?

The canonical SMILES for [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate is C=CCCC(Cc1ccccc1)C(=O)OCC(NC(=O)C(CC=C)CC(=O)NCCOCCO)c1ccccc1.

What is the InChIKey of [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate?

The InChIKey is YNDPICKJSSGECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O6/c1-3-5-15-28(22-25-13-8-6-9-14-25)32(38)40-24-29(26-16-10-7-11-17-26)34-31(37)27(12-4-2)23-30(36)33-18-20-39-21-19-35/h3-4,6-11,13-14,16-17,27-29,35H,1-2,5,12,15,18-24H2,(H,33,36)(H,34,37).

What are the key properties of [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate?

[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate has a molecular weight of 550.70 g/mol, XLogP of 3.92, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate is sourced from PubChem (CID 3450394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).